1-[4-(benzyloxy)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 745874
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1nn(cn1)CCC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C16H21N5O2/c22-16(8-11-21-13-17-18-19-21)20-9-6-15(7-10-20)23-12-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2
• InChIKey: MGZRUVJRDSCBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 4-(benzyloxy)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3937763
• LogD (pH = 7.4): 0.39377648
• Log P: 0.39377648
• 摩尔折射率: 99.0223 cm^3
• 极化性: 32.755325 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.75
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6